(4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate

IUCrData Pub Date : 2024-06-01 DOI:10.1107/S2414314624005017

Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan , W. T. A. Harrison (Editor)

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Abstract

The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.

The title compound, [Ir(C₈H₁₂)(C₈H₁₅N₃)(C₁₈H₁₅P)]BF₄, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group Pc. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η² + η²) cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene and a triphenylphosphane ligand with the NHC carbon atom and P atom being cis. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.

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(4-丁基-1-乙基-1,2,4-三唑-5-亚基)[(1,2,5,6-η)-环辛烷-1,5-二烯](三苯基膦)四氟硼酸铱(I)

标题化合物[Ir(C8H12)(C8H15N3)(C18H15P)]BF4 是一种新的三唑基 N-杂环碳化铱(I)阳离子配合物，带有一个四氟硼酸盐反离子，在空间群 Pc 的不对称单元中结晶出两个阳离子和两个阴离子。阳离子的铱中心具有扭曲的方形平面构象，由双齿（η2 + η2）环辛-1,5-二烯（COD）配体、N-杂环碳烯和三苯基膦配体形成，其中 NHC 碳原子和 P 原子为顺式。在扩展结构中，连接阳离子和阴离子的是非经典的 C-H...F 氢键，其中一个氢键非常短（H...F = 2.21 Å）。其中一个 COD 配体的碳原子以 0.62:0.38 的比例在相邻位点上无序排列。

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